II.1 How to generate the KiSThelP input file directly from Gaussian output
After having created a new session (menu Session/New), run a new calculation using the menu Calculation/Atom,Molecule
Calculation/k / TST, or . . .) and select your gaussian outputfile upon request.
Prior to that, you must run a frequency job to get all necessary data to be read next by KiSThelP. This can be done by
keyword ** FREQ ** in the gaussian input file.
A Gaussian parser has been designed to analyze Gaussian outputfiles up to release Gaussian16. More recent versions might be parsed, but without guarantees.
When comparing KiSThelP thermochemistry analysis with Gaussian's one, caution:
All the data used by KiSThelP to get the thermochemistry results can be interactively changed directly from the KiSThelP graphical interface:
- The default pressure taken by gaussian is 1.0 atm. Using KiSThelP you can screen interactively any pressure, but default is 1.0 bar.
- The default temperature taken by gaussian is 298.15K. Using KiSThelP you can screen interactively any temperature, but default is 298.0K.
- Make sure KiSThelP has read the proper Rotational symmetry number. Anyway, this value can be changed interactively directly from the graphical interface.
Also, a scaling factor applied to vib. frequencies can applied through the KiSThelP graphical interface. Default value in KiSThelP is 1.0.
- The Mass (amu).
- The potential energy (hartree).
- The Electronic degeneracy.
- The Rotational Symmetry number.
- The inertia moments (a.u.).
- The real vib. frequencies (cm-1).